BioLiP

PDB

BioLiP

PDB CCD ID:

AL5

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O4 S3

InChI:

InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

InChIKey:

GUNRMHMEAWSZQE-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N
CACTVS 3.341	Cc1ccc(CN[S](=O)(=O)c2sc(cc2)[S](N)(=O)=O)cc1
ACDLabs 10.04	O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2ccc(cc2)C)N

Name:

THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE);
AL5917

DrugBank:

DB07363

ZINC:

ZINC000002047864

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).